2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

C20H14N4O2S2 — CID 10092750

IUPAC2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)s3)n3ccccc23)sn1
InChIInChI=1S/C20H14N4O2S2/c1-12-8-18(28-23-12)22-20(26)19(25)16-10-13(24-7-3-2-4-17(16)24)9-14-5-6-15(11-21)27-14/h2-8,10H,9H2,1H3,(H,22,26)
InChIKeyFCJGUOHOXOYUGY-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.05
Rot. Bonds5

About 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (PubChem CID 10092750) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
PubChem CID10092750
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Name2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)s3)n3ccccc23)sn1
InChIInChI=1S/C20H14N4O2S2/c1-12-8-18(28-23-12)22-20(26)19(25)16-10-13(24-7-3-2-4-17(16)24)9-14-5-6-15(11-21)27-14/h2-8,10H,9H2,1H3,(H,22,26)
InChIKeyFCJGUOHOXOYUGY-UHFFFAOYSA-N
XLogP4.05
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The IUPAC name of 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (CID 10092750) is 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The canonical SMILES for 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)s3)n3ccccc23)sn1.
What is the InChIKey of 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The InChIKey is FCJGUOHOXOYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c1-12-8-18(28-23-12)22-20(26)19(25)16-10-13(24-7-3-2-4-17(16)24)9-14-5-6-15(11-21)27-14/h2-8,10H,9H2,1H3,(H,22,26).
What are the key properties of 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide has a molecular weight of 406.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is sourced from PubChem (CID 10092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).